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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:05:16 UTC

Update Date

2021-09-26 23:04:40 UTC

HMDB ID

HMDB0252237

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ferutinin

Description

Ferutinin belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on Ferutinin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ferutinin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ferutinin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1533004161518282D          

 26 28  0  0  0  0            999 V2000
   -0.4723   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -2.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -2.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -2.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -3.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -4.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -4.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -5.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -6.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -5.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355   -4.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 15 26  1  0  0  0  0
  4 26  1  0  0  0  0
  8 26  1  0  0  0  0
M  END

HMDB0252237
     RDKit          3D
Ferutinin
 56 58  0  0  0  0  0  0  0  0999 V2000
    0.2557    3.4777    3.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    2.6444    1.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    3.2467    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    2.7792    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128    1.2834    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128    0.7520    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    1.0083   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.4524   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -0.7746   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   -1.2705   -1.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983   -1.8889    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -2.3279    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -3.1234   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    0.5604   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    0.8563    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645    0.0003    0.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    0.3911   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    1.5996   -0.9798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -0.5024   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    0.0201   -1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780   -0.7478   -1.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -2.0754   -1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815   -2.9198   -1.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -2.5966   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -1.8143   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155    1.2771    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    3.1441    3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131    3.2802    3.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    4.5461    2.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    4.2637    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    3.2524    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386    3.0550   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    0.2023    2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    1.6276    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858    0.0783    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419    1.2472   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945    1.6427   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387   -0.9947   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -0.6286   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -0.6227   -2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -1.8566    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -2.5684    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -3.3377    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -1.6769    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -3.1426   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154   -3.1273   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -4.0501   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    1.0771   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837    1.8546   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    1.0635   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213   -0.3330   -2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6722   -3.4343   -2.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -3.6416   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -2.2526   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859    0.5772    2.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    1.3527    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 15 26  1  0
 26  2  1  0
 14  5  1  0
 25 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
M  END

  Mrv1533004161518282D          

 26 28  0  0  0  0            999 V2000
   -0.4723   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -2.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -2.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027   -2.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -3.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239   -4.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -4.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2567   -5.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -6.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -5.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355   -4.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 15 26  1  0  0  0  0
  4 26  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252237

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1(O)CCC2(C)CC=C(C)CC(OC(=O)C3=CC=C(O)C=C3)C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3

> <INCHI_KEY>
CYSHNJQMYORNJI-UHFFFAOYSA-N

> <FORMULA>
C22H30O4

> <MOLECULAR_WEIGHT>
358.478

> <EXACT_MASS>
358.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.48714748906417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.554228164666666

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.269329606210718

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.496322311953685

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1183955506172376

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
102.5766

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252237
     RDKit          3D
Ferutinin
 56 58  0  0  0  0  0  0  0  0999 V2000
    0.2557    3.4777    3.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    2.6444    1.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    3.2467    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    2.7792    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128    1.2834    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128    0.7520    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    1.0083   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.4524   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -0.7746   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   -1.2705   -1.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983   -1.8889    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -2.3279    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -3.1234   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    0.5604   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    0.8563    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645    0.0003    0.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    0.3911   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    1.5996   -0.9798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -0.5024   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    0.0201   -1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780   -0.7478   -1.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -2.0754   -1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815   -2.9198   -1.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -2.5966   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -1.8143   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155    1.2771    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    3.1441    3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131    3.2802    3.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    4.5461    2.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    4.2637    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    3.2524    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386    3.0550   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    0.2023    2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    1.6276    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858    0.0783    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419    1.2472   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945    1.6427   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387   -0.9947   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -0.6286   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -0.6227   -2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -1.8566    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -2.5684    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -3.3377    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -1.6769    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -3.1426   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154   -3.1273   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -4.0501   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    1.0771   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837    1.8546   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    1.0635   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213   -0.3330   -2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6722   -3.4343   -2.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -3.6416   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -2.2526   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859    0.5772    2.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    1.3527    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 15 26  1  0
 26  2  1  0
 14  5  1  0
 25 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -0.882  -3.068   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.452  -3.838   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.452  -5.378   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.786  -3.068   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.412  -4.475   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.881  -1.822   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.786  -0.576   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.250  -1.052   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.975   0.463   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.454  -0.092   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.956  -0.435   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.624  -1.822   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.164  -1.822   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.956  -3.210   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.454  -3.552   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.112  -5.054   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.241  -6.101   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.712  -5.647   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.898  -7.602   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.027  -8.650   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.684 -10.151   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.213 -10.605   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.870 -12.107   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.084  -9.558   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.426  -8.056   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.250  -2.592   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   26                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   26                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26   15    4    8                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0252237
HETATM    1  C1  UNL     1       0.256   3.478   3.020  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.393   2.644   1.973  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.355   3.247   1.325  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.227   2.779   0.239  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.413   1.283   0.239  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.113   0.752   1.410  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.290   1.008  -0.972  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.057  -0.452  -1.215  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.643  -0.775  -0.664  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.949  -1.271  -1.800  1.00  0.00           O  
HETATM   11  C10 UNL     1      -1.798  -1.889   0.258  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.492  -2.328   0.886  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.236  -3.123  -0.576  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.184   0.560  -0.270  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.105   0.856   0.330  1.00  0.00           C  
HETATM   16  O2  UNL     1       1.165   0.000   0.024  1.00  0.00           O  
HETATM   17  C15 UNL     1       2.297   0.391  -0.640  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.345   1.600  -0.980  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.406  -0.502  -0.957  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.482   0.020  -1.642  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.578  -0.748  -1.984  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.622  -2.075  -1.643  1.00  0.00           C  
HETATM   23  O4  UNL     1       6.682  -2.920  -1.945  1.00  0.00           O  
HETATM   24  C20 UNL     1       4.545  -2.597  -0.958  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.441  -1.814  -0.617  1.00  0.00           C  
HETATM   26  C22 UNL     1       0.116   1.277   1.794  1.00  0.00           C  
HETATM   27  H1  UNL     1       1.298   3.144   3.230  1.00  0.00           H  
HETATM   28  H2  UNL     1      -0.313   3.280   3.970  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.209   4.546   2.787  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.550   4.264   1.633  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.225   3.252   0.240  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.739   3.055  -0.728  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.566   0.202   2.166  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.675   1.628   1.875  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.986   0.078   1.136  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.342   1.247  -0.725  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.894   1.643  -1.795  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.839  -0.995  -0.641  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.140  -0.629  -2.285  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.032  -0.623  -2.538  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.596  -1.857   1.019  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.271  -2.568   0.115  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.627  -3.338   1.400  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.152  -1.677   1.698  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.339  -3.143  -0.677  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.715  -3.127  -1.552  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.952  -4.050  -0.035  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.128   1.077  -1.324  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.484   1.855  -0.110  1.00  0.00           H  
HETATM   50  H24 UNL     1       4.478   1.063  -1.925  1.00  0.00           H  
HETATM   51  H25 UNL     1       6.421  -0.333  -2.521  1.00  0.00           H  
HETATM   52  H26 UNL     1       6.672  -3.434  -2.828  1.00  0.00           H  
HETATM   53  H27 UNL     1       4.526  -3.642  -0.663  1.00  0.00           H  
HETATM   54  H28 UNL     1       2.618  -2.253  -0.081  1.00  0.00           H  
HETATM   55  H29 UNL     1      -0.286   0.577   2.497  1.00  0.00           H  
HETATM   56  H30 UNL     1       1.231   1.353   2.027  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   26
CONECT    3    4   30
CONECT    4    5   31   32
CONECT    5    6    7   14
CONECT    6   33   34   35
CONECT    7    8   36   37
CONECT    8    9   38   39
CONECT    9   10   11   14
CONECT   10   40
CONECT   11   12   13   41
CONECT   12   42   43   44
CONECT   13   45   46   47
CONECT   14   15   48
CONECT   15   16   26   49
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   20   25
CONECT   20   21   50
CONECT   21   22   22   51
CONECT   22   23   24
CONECT   23   52
CONECT   24   25   25   53
CONECT   25   54
CONECT   26   55   56
END

HMDB0252237
     RDKit          3D
Ferutinin
 56 58  0  0  0  0  0  0  0  0999 V2000
    0.2557    3.4777    3.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    2.6444    1.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    3.2467    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    2.7792    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128    1.2834    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128    0.7520    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    1.0083   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -0.4524   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -0.7746   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489   -1.2705   -1.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983   -1.8889    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -2.3279    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2363   -3.1234   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835    0.5604   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    0.8563    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645    0.0003    0.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    0.3911   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    1.5996   -0.9798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -0.5024   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    0.0201   -1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780   -0.7478   -1.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6217   -2.0754   -1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815   -2.9198   -1.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -2.5966   -0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -1.8143   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155    1.2771    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    3.1441    3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131    3.2802    3.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    4.5461    2.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502    4.2637    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    3.2524    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386    3.0550   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    0.2023    2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    1.6276    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858    0.0783    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419    1.2472   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945    1.6427   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387   -0.9947   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -0.6286   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -0.6227   -2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -1.8566    1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -2.5684    0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -3.3377    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -1.6769    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -3.1426   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7154   -3.1273   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -4.0501   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    1.0771   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837    1.8546   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    1.0635   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213   -0.3330   -2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6722   -3.4343   -2.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -3.6416   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -2.2526   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859    0.5772    2.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    1.3527    2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 15 26  1  0
 26  2  1  0
 14  5  1  0
 25 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Oxy-6-(4-oxybezoyloxy)dauc-8,9-en	MeSH
Ferutinine	MeSH
3-Hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoic acid	Generator

Chemical Formula

C₂₂H₃₀O₄

Average Molecular Weight

358.478

Monoisotopic Molecular Weight

358.214409446

IUPAC Name

3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate

Traditional Name

3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl 4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

CC(C)C1(O)CCC2(C)CC=C(C)CC(OC(=O)C3=CC=C(O)C=C3)C12

InChI Identifier

InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3

InChI Key

CYSHNJQMYORNJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Daucane sesquiterpenoid
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.34	ALOGPS
logP	4.55	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.58 m³·mol⁻¹	ChemAxon
Polarizability	40.49 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	231.59	30932474
DeepCCS	[M+Na]+	207.649	30932474
AllCCS	[M+H]+	189.5	32859911
AllCCS	[M+H-H2O]+	186.8	32859911
AllCCS	[M+NH4]+	192.1	32859911
AllCCS	[M+Na]+	192.8	32859911
AllCCS	[M-H]-	193.0	32859911
AllCCS	[M+Na-2H]-	193.3	32859911
AllCCS	[M+HCOO]-	193.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ferutinin	CC(C)C1(O)CCC2(C)CC=C(C)CC(OC(=O)C3=CC=C(O)C=C3)C12	3893.2	Standard polar	33892256
Ferutinin	CC(C)C1(O)CCC2(C)CC=C(C)CC(OC(=O)C3=CC=C(O)C=C3)C12	2663.0	Standard non polar	33892256
Ferutinin	CC(C)C1(O)CCC2(C)CC=C(C)CC(OC(=O)C3=CC=C(O)C=C3)C12	2857.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ferutinin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-8947000000-223cd21249d6dc1b8d3f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ferutinin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ferutinin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ferutinin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ferutinin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ferutinin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ferutinin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ferutinin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferutinin 10V, Positive-QTOF	splash10-0udl-0079000000-54dfdd36587dd4b4a2ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferutinin 20V, Positive-QTOF	splash10-0uk9-1593000000-068443dcd73bccdac111	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferutinin 40V, Positive-QTOF	splash10-0fbc-9840000000-64af3185bfd5bc3fdfc2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferutinin 10V, Negative-QTOF	splash10-0a4i-0019000000-10833341d85f5e5bf105	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferutinin 20V, Negative-QTOF	splash10-052o-7349000000-7c0518c9a66e3260632c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferutinin 40V, Negative-QTOF	splash10-0006-9311000000-7865b760868e556906b4	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00021389

Chemspider ID

434507

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

496289

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ferutinin (HMDB0252237)

MOL for HMDB0252237 (Ferutinin)

3D MOL for HMDB0252237 (Ferutinin)

3D SDF for HMDB0252237 (Ferutinin)

3D-SDF for HMDB0252237 (Ferutinin)

PDB for HMDB0252237 (Ferutinin)

3D PDB for HMDB0252237 (Ferutinin)

SMILES for HMDB0252237 (Ferutinin)

INCHI for HMDB0252237 (Ferutinin)

Structure for HMDB0252237 (Ferutinin)

3D Structure for HMDB0252237 (Ferutinin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra